기본 정보
- CAS
110025-28-0- 표준 SMILES
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1- InChIKey
MHJBZVSGOZTKRH-IZHYLOQSSA-N- 분자식
- C25H27NO2
- 평균 분자량
- 373.5 g/mol
- 단동위원소 질량
- 373.2041791
개요
4-Hydroxy-N-desmethyltamoxifen is a stilbenoid.
이름 및 식별자
- 우선 이름
- Endoxifen
- IUPAC
- 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
- 현지명
- 엔독시펜
- 영어명
- Avacopan
- 분자식
- C25H27NO2
- 분자량
- 373.49
이름 및 동의어
Endoxifen112093-28-4Z-EndoxifenN-Desmethyl-4-hydroxytamoxifenNSC-749798ENDOXIFEN [WHO-DD]NSC 7497984-[(~{Z})-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenolPhenol, 4-(1-(4-(2-(methylamino)ethoxy]phenyl)-2-phenyl-1-butenyl)-, (Z)-4-((~(Z))-1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenolRefChem:590841110025-28-0
이름 더 보기
엔독시펜AvacopanEndoxifen(Z)Tamoxifen Impurity 15Tamoxifen Citrate Impurity 15Endoxifen HCl Endoxifen Z-isomer(Z)-4-Hydroxy-N-desmethyl TamoxifenEndoxifen (Z-isomer), 10 mM in DMSO
4OHNDtam(Z)-EndoxifenEndoxifen (Z-isomer)Endoxifen Z-Isomer(E/Z)-Endoxifen(Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol4-Hydroxy-N-desmethyl-tamoxifen
데이터베이스 식별자
- CAS
110025-28-0、112093-28-4- PubChem CID
- 10090750
- DTXSID
DTXSID80149880- ChEMBL
CHEMBL1093458- ChEBI
CHEBI:80555- UNII
- 46AF8680RC
- EC Number
- 683-027-6、808-709-4
- Nikkaji
- J393.650C
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 41.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 467
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 127 · 127-129°C
- 끓는 점
- 519.3 · 519.3±50.0 °C(Predicted)
- 밀도
- 1.099 · 1.099±0.06 g/cm3(Predicted)
- 저장 조건
- -86 °C · Amber Vial, -86°C Freezer, Under Inert Atmosphere
- 용해도
- 50 mg/mL · DMSO : 50 mg/mL (133.87 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 10.36 · 10.36±0.15(Predicted)
- 색상
- White to off-white
- 안정성
- 감광성, 온도 민감성
- InChI
- InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
- InChIKey
- MHJBZVSGOZTKRH-IZHYLOQSSA-N
- SMILES
- C1(O)=CC=C(/C(/C2=CC=C(OCCNC)C=C2)=C(/C2=CC=CC=C2)\CC)C=C1
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302+H312+H332 (97.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
유해성 정보
Hazard Classes and Categories
Acute Tox. 4 (100%)
Aquatic Acute 1 (97.5%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Carc. 1ARepr. 1B
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
Metabolism/MetabolitesEndoxifen has known human metabolites that include Endoxifen O-sulfate and Endoxifen O-glucuronide.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysTamoxifen Action Pathway
응용 분야
용도A novel active metabolite of the anti-cancer drug Tamoxifen. It showed potent ER binding property, blocked estrogen stimulated growth of breast cancer cell and half maximal inhibition of estrogen responsive gene expression in ER pos. human breast ca
공급사
불러오는 중…
공개 문의
불러오는 중…
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…